MMsINC Database Search


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MMsINC code: MMs01529061

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C1NN=C(C1O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O2/c1-23-12-8-6-11(7-9-12)16-18(22)17(21-20-16)14-10-19-15-5-3-2-4-13(14)15/h2-10,16,18-20,22H,1H3/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.009 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.53633	SlogP: 2.6815	Reactive groups: 0

Topological Properties
Globularity: 0.0991044	Sterimol/B1: 2.04855	Sterimol/B2: 2.93832	Sterimol/B3: 5.32524
Sterimol/B4: 6.96364	Sterimol/L: 16.6718

Surface and Volume Properties
Accessible surface: 555.728	Positive charged surface: 343.397	Negative charged surface: 206.51	Volume: 296.125
Hydrophobic surface: 417.685	Hydrophilic surface: 138.043

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.